CID 5216012

Beta-d-lactopyranosylphenyl isothiocyanate

Structural Information

Molecular Formula
C19H25NO11S
SMILES
C1=CC(=CC=C1N=C=S)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI
InChI=1S/C19H25NO11S/c21-5-10-12(23)13(24)15(26)19(29-10)31-17-11(6-22)30-18(16(27)14(17)25)28-9-3-1-8(2-4-9)20-7-32/h1-4,10-19,21-27H,5-6H2
InChIKey
NGHKRXUEFMEWTE-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

475.11484 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.122116 204.6
[M+Na]+ 498.104058 206.2
[M-H]- 474.107564 206.8
[M+NH4]+ 493.148663 205.5
[M+K]+ 514.077998 205.3
[M+H-H2O]+ 458.112100 196.2
[M+HCOO]- 520.113041 207.3
[M+CH3COO]- 534.128691 228.6
[M+Na-2H]- 496.089506 201.3
[M]+ 475.11429142 204.8
[M]- 475.11538858 204.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe